GENERAL INFO

Title: 000007893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 Cl 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -656.826426354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7667 -0.0239 -0.2675 2.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6338 -45.6860 -45.1449 0.1043 0.7535 -0.0279

JOB |

Energies

Energy Value Units
SCF Done: -656.826445142 Eh
Zero-point correction 0.149237 Eh
Thermal correction to Energy 0.157292 Eh
Thermal correction to Enthalpy 0.158236 Eh
Thermal correction to Gibbs Free Energy 0.116384 Eh
Sum of electronic and zero-point Energies -656.677208 Eh
Sum of electronic and thermal Energies -656.669153 Eh
Sum of electronic and thermal Enthalpies -656.668209 Eh
Sum of electronic and thermal Free Energies -656.710061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7715 0.0048 -0.2140 2.7797

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2917 -45.6855 -45.1296 -0.0054 0.5489 -0.0026

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